2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid

C27H35ClN2O4S — CID 22597922

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSC4CCCC4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H35ClN2O4S/c1-34-20-7-8-24-22(15-20)27(23(28)16-29-24)25(31)9-6-18-10-11-30(17-19(18)14-26(32)33)12-13-35-21-4-2-3-5-21/h7-8,15-16,18-19,21H,2-6,9-14,17H2,1H3,(H,32,33)
InChIKeyLOUOEDPTLWKTIW-UHFFFAOYSA-N
MW519.11 g/mol
LogP5.95
Rot. Bonds11

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 22597922) has the molecular formula C27H35ClN2O4S and a molecular weight of 519.11 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
PubChem CID22597922
Molecular FormulaC27H35ClN2O4S
Molecular Weight519.11 g/mol
Exact Mass518.20
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSC4CCCC4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H35ClN2O4S/c1-34-20-7-8-24-22(15-20)27(23(28)16-29-24)25(31)9-6-18-10-11-30(17-19(18)14-26(32)33)12-13-35-21-4-2-3-5-21/h7-8,15-16,18-19,21H,2-6,9-14,17H2,1H3,(H,32,33)
InChIKeyLOUOEDPTLWKTIW-UHFFFAOYSA-N
XLogP5.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22597893
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
CID 86758166
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 22597874
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 22597966
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22597892
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597903
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
CID 22597944
2-[(3R,4R)-1-(3-cyclopentylsulfanylpropyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176183
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid (CID 22597922) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSC4CCCC4)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid?
The InChIKey is LOUOEDPTLWKTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O4S/c1-34-20-7-8-24-22(15-20)27(23(28)16-29-24)25(31)9-6-18-10-11-30(17-19(18)14-26(32)33)12-13-35-21-4-2-3-5-21/h7-8,15-16,18-19,21H,2-6,9-14,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 519.11 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 22597922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).